#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:21:23 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224234 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/98/7049859.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7049859
loop_
_publ_author_name
'Fischer, Christian A.'
'Rösch, Andreas'
'Elsen, Holger'
'Ballmann, Gerd'
'Wiesinger, Michael'
'Langer, Jens'
'Färber, Christian'
'Harder, Sjoerd'
_publ_section_title
;
 Lewis acidic alkaline earth metal complexes with a perfluorinated
 diphenylamide ligand.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6757
_journal_page_last               6766
_journal_paper_doi               10.1039/c9dt01272a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C48 F40 Mg2 N4'
_chemical_formula_sum            'C48 F40 Mg2 N4'
_chemical_formula_weight         1441.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-25 deposited with the CCDC.    2019-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.810(3)
_cell_angle_beta                 113.380(4)
_cell_angle_gamma                102.982(3)
_cell_formula_units_Z            1
_cell_length_a                   10.7838(4)
_cell_length_b                   10.8947(4)
_cell_length_c                   11.2504(4)
_cell_measurement_reflns_used    9508
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.8320
_cell_measurement_theta_min      4.5880
_cell_volume                     1174.32(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  32.00   1.00    1.00    --  -40.90  57.00 150.00  101
  2  ω    -73.00  35.00   1.00    1.00    --  -40.90  77.00-120.00  108
  3  ω    -69.00  32.00   1.00    1.00    --  -40.90  57.00  30.00  101
  4  ω     72.00 178.00   1.00    1.50    --  104.96  77.00  30.00  106
  5  ω     32.00 131.00   1.00    1.50    --  104.96 -45.00-150.00   99
  6  ω     32.00 131.00   1.00    1.50    --  104.96 -45.00 -30.00   99
  7  ω     22.00 109.00   1.00    1.50    --  104.96 -94.00-180.00   87
  8  ω     33.00 134.00   1.00    1.50    --  104.96 -61.00  90.00  101
  9  ω     22.00 109.00   1.00    1.50    --  104.96 -94.00-120.00   87
 10  ω     22.00 109.00   1.00    1.50    --  104.96 -94.00  90.00   87
 11  ω     22.00 109.00   1.00    1.50    --  104.96 -94.00   0.00   87
 12  ω     17.00 178.00   1.00    1.50    --  104.96   0.00-150.00  161
 13  ω      8.00 117.00   1.00    1.00    --   40.90  77.00-120.00  109
 14  ω     13.00 114.00   1.00    1.00    --   40.90  57.00   0.00  101
 15  ω      8.00 117.00   1.00    1.00    --   40.90  77.00 120.00  109
 16  ω     72.00 143.00   1.00    1.50    --  104.96  77.00-150.00   71
 17  ω     79.00 178.00   1.00    1.50    --  104.96  45.00   0.00   99
 18  ω     52.00 178.00   1.00    1.50    --  104.96  15.00 -30.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0098516000
_diffrn_orient_matrix_UB_12      0.1433563000
_diffrn_orient_matrix_UB_13      0.0090516000
_diffrn_orient_matrix_UB_21      0.1601605000
_diffrn_orient_matrix_UB_22      0.0276474000
_diffrn_orient_matrix_UB_23      0.0697081000
_diffrn_orient_matrix_UB_31      0.0100987000
_diffrn_orient_matrix_UB_32      0.0052082000
_diffrn_orient_matrix_UB_33      -0.1327225000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12778
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.111
_diffrn_reflns_theta_min         4.192
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.397
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0620P)²+0.7600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4075
_reflns_number_total             4275
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01272a2.cif
_cod_data_source_block           hasj180309a
_cod_depositor_comments
'Adding full bibliography for 7049859--7049867.cif.'
_cod_original_cell_volume        1174.32(8)
_cod_database_code               7049859
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N Mg F '
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.96
_olex2_refinement_description
;
;
_olex2_date_sample_data_collection 2018-03-09
_olex2_submission_original_sample_id hasj180309a
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.311
_oxdiff_exptl_absorpt_empirical_full_min 0.751
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
Mg1 Mg 0.37539(6) 0.45124(5) 0.03797(6) 0.01579(15) Uani 1 1 d
F11 F 0.40677(10) 0.26689(9) 0.02235(10) 0.0185(2) Uani 1 1 d
F10 F 0.39452(11) 0.64101(9) 0.11245(10) 0.0197(2) Uani 1 1 d
F5 F 0.33724(11) 0.20307(11) 0.22950(11) 0.0242(2) Uani 1 1 d
F15 F 0.87313(11) 0.44894(10) 0.31318(11) 0.0232(2) Uani 1 1 d
F6 F 0.12194(12) 0.42200(11) 0.32293(11) 0.0247(2) Uani 1 1 d
F20 F 0.81837(11) 0.68442(10) 0.14630(10) 0.0222(2) Uani 1 1 d
F16 F 0.54196(11) 0.47944(10) 0.35501(10) 0.0233(2) Uani 1 1 d
F12 F 0.44163(11) 0.03416(10) 0.07884(12) 0.0263(3) Uani 1 1 d
F19 F 0.94014(12) 0.87959(11) 0.34440(11) 0.0300(3) Uani 1 1 d
F14 F 0.90791(11) 0.21665(11) 0.36829(12) 0.0277(3) Uani 1 1 d
F13 F 0.69586(13) 0.00691(11) 0.25294(13) 0.0317(3) Uani 1 1 d
F9 F 0.44259(13) 0.85802(11) 0.26180(12) 0.0308(3) Uani 1 1 d
F2 F -0.21943(12) 0.16617(12) 0.00663(12) 0.0306(3) Uani 1 1 d
F17 F 0.64831(12) 0.67844(12) 0.54140(11) 0.0293(3) Uani 1 1 d
F1 F -0.04040(12) 0.38750(11) 0.02872(12) 0.0304(3) Uani 1 1 d
F18 F 0.84774(13) 0.87985(11) 0.53731(11) 0.0320(3) Uani 1 1 d
F4 F 0.15643(14) -0.01821(11) 0.21091(12) 0.0322(3) Uani 1 1 d
F3 F -0.12462(13) -0.03955(11) 0.09890(12) 0.0319(3) Uani 1 1 d
F7 F 0.15871(14) 0.63684(12) 0.45812(12) 0.0361(3) Uani 1 1 d
F8 F 0.32191(16) 0.85865(12) 0.43749(13) 0.0400(3) Uani 1 1 d
N1 N 0.25023(15) 0.41926(14) 0.13429(14) 0.0167(3) Uani 1 1 d
N2 N 0.60565(15) 0.48332(14) 0.13428(14) 0.0156(3) Uani 1 1 d
C13 C 0.63708(18) 0.36486(17) 0.16836(16) 0.0163(3) Uani 1 1 d
C14 C 0.53448(18) 0.25423(17) 0.11058(17) 0.0173(4) Uani 1 1 d
C19 C 0.67346(18) 0.58069(16) 0.24327(17) 0.0169(4) Uani 1 1 d
C12 C 0.33449(18) 0.64047(17) 0.20115(17) 0.0182(4) Uani 1 1 d
C7 C 0.25556(18) 0.52265(17) 0.20914(17) 0.0171(4) Uani 1 1 d
C1 C 0.15553(19) 0.30358(17) 0.12770(17) 0.0179(4) Uani 1 1 d
C24 C 0.77654(19) 0.68419(17) 0.24577(17) 0.0188(4) Uani 1 1 d
C6 C 0.19995(19) 0.19640(18) 0.17370(17) 0.0195(4) Uani 1 1 d
C20 C 0.63657(18) 0.57984(17) 0.34857(18) 0.0186(4) Uani 1 1 d
C8 C 0.19752(19) 0.52806(18) 0.30025(18) 0.0205(4) Uani 1 1 d
C16 C 0.6760(2) 0.12161(18) 0.22580(19) 0.0224(4) Uani 1 1 d
C21 C 0.6932(2) 0.68022(19) 0.44608(18) 0.0221(4) Uani 1 1 d
C17 C 0.78339(19) 0.22863(19) 0.28432(18) 0.0214(4) Uani 1 1 d
C11 C 0.3603(2) 0.75239(18) 0.27470(19) 0.0231(4) Uani 1 1 d
C5 C 0.1083(2) 0.08195(18) 0.16604(18) 0.0233(4) Uani 1 1 d
C3 C -0.0818(2) 0.17486(19) 0.06272(18) 0.0233(4) Uani 1 1 d
C15 C 0.54866(19) 0.13439(17) 0.13666(19) 0.0206(4) Uani 1 1 d
C18 C 0.76502(19) 0.34781(17) 0.25549(17) 0.0189(4) Uani 1 1 d
C2 C 0.0115(2) 0.28799(18) 0.07229(18) 0.0219(4) Uani 1 1 d
C4 C -0.0338(2) 0.07112(18) 0.11024(19) 0.0238(4) Uani 1 1 d
C23 C 0.8387(2) 0.78454(17) 0.34404(19) 0.0225(4) Uani 1 1 d
C22 C 0.7936(2) 0.78274(18) 0.44348(18) 0.0230(4) Uani 1 1 d
C9 C 0.2180(2) 0.6398(2) 0.37289(19) 0.0256(4) Uani 1 1 d
C10 C 0.2995(2) 0.75260(19) 0.3624(2) 0.0280(4) Uani 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -1 -3 0.0757
3 0 -7 0.0994
6 1 -2 0.1068
1 1 6 0.0925
-4 -1 7 0.1044
2 3 -6 0.0782
-2 7 -1 0.0695
-4 1 7 0.0933
3 4 -6 0.0832
2 6 -2 0.0818
1 6 0 0.0860
0 6 4 0.0934
-2 2 7 0.0943
-3 -1 7 0.0991
-3 -4 6 0.1060
-1 -6 0 0.0699
0 -6 -2 0.0722
-1 -3 -5 0.0837
5 4 -3 0.0919
4 4 0 0.0893
-1 1 7 0.0919
6 0 0 0.1067
4 0 3 0.0976
1 0 6 0.0902
-1 0 7 0.0909
-6 0 6 0.1171
0 0 -7 0.0895
-2 2 -6 0.0834
-6 3 -1 0.0867
-1 -1 7 0.0922
2 -2 6 0.0963
-3 5 -4 0.0700
-5 6 0 0.0773
-1 -3 7 0.0926
1 -4 5 0.1048
-1 -6 3 0.0860
1 -7 0 0.0782
-1 -5 -3 0.0663
-3 -6 0 0.0766
0 5 -5 0.0605
-4 7 -1 0.0609
-3 4 6 0.0988
0 3 6 0.0917
4 4 -4 0.0872
-1 -6 -2 0.0610
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F11 Mg1 Mg1 87.07(4) . 2_665
F11 Mg1 F10 162.25(5) . .
F11 Mg1 F20 68.90(4) . 2_665
F11 Mg1 N2 76.51(5) . .
F11 Mg1 N2 99.64(5) . 2_665
F10 Mg1 Mg1 90.63(4) . 2_665
F10 Mg1 F20 128.15(5) . 2_665
F10 Mg1 N2 89.72(5) . .
F20 Mg1 Mg1 109.35(4) 2_665 2_665
N1 Mg1 Mg1 163.86(6) . 2_665
N1 Mg1 F11 99.92(6) . .
N1 Mg1 F10 78.27(5) . .
N1 Mg1 F20 86.77(5) . 2_665
N1 Mg1 N2 123.69(6) . .
N1 Mg1 N2 144.85(6) . 2_665
N2 Mg1 Mg1 45.60(4) 2_665 2_665
N2 Mg1 Mg1 43.63(4) . 2_665
N2 Mg1 F10 91.20(5) 2_665 .
N2 Mg1 F20 137.53(5) . 2_665
N2 Mg1 F20 73.52(5) 2_665 2_665
N2 Mg1 N2 89.23(6) 2_665 .
C14 F11 Mg1 113.94(9) . .
C12 F10 Mg1 111.50(10) . .
C24 F20 Mg1 106.54(9) . 2_665
C7 N1 Mg1 115.67(12) . .
C7 N1 C1 117.87(15) . .
C1 N1 Mg1 126.41(12) . .
Mg1 N2 Mg1 90.77(6) 2_665 .
C13 N2 Mg1 117.22(11) . 2_665
C13 N2 Mg1 108.29(10) . .
C13 N2 C19 112.34(14) . .
C19 N2 Mg1 112.05(11) . 2_665
C19 N2 Mg1 114.46(11) . .
C14 C13 N2 118.92(15) . .
C14 C13 C18 114.90(16) . .
C18 C13 N2 126.17(16) . .
F11 C14 C13 116.73(15) . .
C15 C14 F11 118.02(16) . .
C15 C14 C13 125.23(17) . .
C24 C19 N2 120.96(16) . .
C24 C19 C20 116.28(16) . .
C20 C19 N2 122.71(16) . .
F10 C12 C7 115.62(15) . .
C11 C12 F10 118.25(16) . .
C11 C12 C7 126.11(17) . .
N1 C7 C12 117.65(16) . .
N1 C7 C8 129.25(17) . .
C12 C7 C8 113.02(16) . .
C6 C1 N1 122.10(16) . .
C6 C1 C2 115.35(16) . .
C2 C1 N1 122.53(17) . .
F20 C24 C19 117.25(15) . .
F20 C24 C23 119.44(16) . .
C23 C24 C19 123.30(17) . .
F5 C6 C1 119.39(16) . .
F5 C6 C5 117.87(17) . .
C5 C6 C1 122.73(17) . .
F16 C20 C19 119.21(16) . .
F16 C20 C21 118.94(17) . .
C21 C20 C19 121.85(17) . .
F6 C8 C7 120.63(17) . .
F6 C8 C9 117.10(17) . .
C9 C8 C7 122.24(18) . .
F13 C16 C17 120.31(17) . .
F13 C16 C15 120.44(17) . .
C17 C16 C15 119.23(17) . .
F17 C21 C20 119.68(18) . .
F17 C21 C22 120.38(17) . .
C22 C21 C20 119.93(18) . .
F14 C17 C16 119.51(17) . .
F14 C17 C18 119.54(17) . .
C16 C17 C18 120.95(17) . .
F9 C11 C12 120.43(18) . .
F9 C11 C10 121.11(17) . .
C12 C11 C10 118.46(18) . .
F4 C5 C6 120.31(18) . .
F4 C5 C4 119.88(17) . .
C4 C5 C6 119.80(18) . .
F2 C3 C2 119.82(18) . .
F2 C3 C4 120.25(17) . .
C4 C3 C2 119.93(18) . .
F12 C15 C14 120.48(17) . .
F12 C15 C16 121.41(17) . .
C14 C15 C16 118.11(17) . .
F15 C18 C13 119.65(16) . .
F15 C18 C17 118.82(16) . .
C17 C18 C13 121.53(17) . .
F1 C2 C1 119.34(16) . .
F1 C2 C3 117.64(17) . .
C3 C2 C1 123.00(18) . .
F3 C4 C5 120.87(18) . .
F3 C4 C3 119.92(18) . .
C3 C4 C5 119.18(17) . .
F19 C23 C24 121.10(18) . .
F19 C23 C22 120.50(17) . .
C24 C23 C22 118.40(18) . .
F18 C22 C21 119.88(18) . .
F18 C22 C23 120.01(18) . .
C21 C22 C23 120.11(17) . .
F7 C9 C8 118.53(18) . .
F7 C9 C10 119.51(18) . .
C10 C9 C8 121.95(18) . .
F8 C10 C11 121.08(19) . .
F8 C10 C9 120.73(19) . .
C9 C10 C11 118.17(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 Mg1 3.1059(11) 2_665
Mg1 F11 2.1264(12) .
Mg1 F10 2.1544(12) .
Mg1 F20 2.4364(12) 2_665
Mg1 N1 2.0193(16) .
Mg1 N2 2.2195(16) .
Mg1 N2 2.1432(16) 2_665
F11 C14 1.380(2) .
F10 C12 1.388(2) .
F5 C6 1.343(2) .
F15 C18 1.340(2) .
F6 C8 1.347(2) .
F20 Mg1 2.4364(12) 2_665
F20 C24 1.362(2) .
F16 C20 1.342(2) .
F12 C15 1.329(2) .
F19 C23 1.326(2) .
F14 C17 1.337(2) .
F13 C16 1.334(2) .
F9 C11 1.335(2) .
F2 C3 1.342(2) .
F17 C21 1.339(2) .
F1 C2 1.341(2) .
F18 C22 1.333(2) .
F4 C5 1.333(2) .
F3 C4 1.340(2) .
F7 C9 1.345(2) .
F8 C10 1.339(2) .
N1 C7 1.374(2) .
N1 C1 1.413(2) .
N2 Mg1 2.1433(16) 2_665
N2 C13 1.427(2) .
N2 C19 1.438(2) .
C13 C14 1.381(2) .
C13 C18 1.395(3) .
C14 C15 1.371(3) .
C19 C24 1.385(3) .
C19 C20 1.391(3) .
C12 C7 1.398(3) .
C12 C11 1.373(3) .
C7 C8 1.404(3) .
C1 C6 1.390(3) .
C1 C2 1.393(3) .
C24 C23 1.384(3) .
C6 C5 1.384(3) .
C20 C21 1.381(3) .
C8 C9 1.381(3) .
C16 C17 1.379(3) .
C16 C15 1.381(3) .
C21 C22 1.380(3) .
C17 C18 1.381(3) .
C11 C10 1.384(3) .
C5 C4 1.382(3) .
C3 C2 1.377(3) .
C3 C4 1.376(3) .
C23 C22 1.384(3) .
C9 C10 1.377(3) .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.9954 -0.9977 -3.0015 -0.2096 -0.8767 0.3528
3.0014 0.0027 -7.0005 -0.0334 -0.0072 0.9594
5.9965 0.9997 -1.9988 0.1843 0.8487 0.3311
0.9962 0.9967 6.0014 0.2070 0.6055 -0.7813
-4.0011 -1.0019 6.9999 -0.1197 -0.1806 -0.9747
2.0031 3.0002 -5.9994 0.3955 -0.0144 0.8321
-1.9944 6.9955 -0.9979 0.9742 -0.1956 0.1487
-4.0001 0.9966 7.0007 0.1668 -0.1251 -0.9644
3.0028 3.9994 -5.9988 0.5486 0.1733 0.8473
2.0023 5.9964 -1.9977 0.8613 0.3472 0.3166
1.0020 5.9956 0.0024 0.8694 0.3264 0.0410
0.0005 5.9940 4.0028 0.8955 0.4448 -0.5000
-2.0014 1.9957 7.0014 0.3298 0.2227 -0.9391
-3.0019 -1.0020 7.0001 -0.1099 -0.0205 -0.9646
-3.0028 -3.9994 5.9988 -0.5486 -0.1733 -0.8473
-1.0020 -5.9956 -0.0024 -0.8694 -0.3264 -0.0410
-0.0017 -5.9948 -2.0025 -0.8775 -0.3056 0.2345
-0.9977 -2.9957 -5.0020 -0.4846 -0.5913 0.6382
4.9993 3.9980 -2.9980 0.5953 0.7022 0.4692
3.9985 3.9968 0.0022 0.6124 0.7511 0.0609
-1.0027 0.9964 7.0012 0.1963 0.3550 -0.9342
5.9949 -0.0004 0.0011 0.0590 0.9602 0.0604
3.9949 -0.0016 3.0012 0.0663 0.8490 -0.3580
0.9957 -0.0026 6.0010 0.0638 0.5777 -0.7864
-1.0031 -0.0029 7.0008 0.0531 0.3273 -0.9393
-5.9983 -0.0021 5.9998 -0.0051 -0.5425 -0.8569
0.0040 0.0030 -7.0010 -0.0629 -0.4873 0.9292
-1.9939 2.0012 -6.0005 0.2129 -0.6823 0.7867
-5.9929 2.9987 -1.0001 0.3618 -0.9466 0.0878
-1.0036 -1.0022 7.0005 -0.0902 0.2995 -0.9445
1.9939 -2.0012 6.0005 -0.2129 0.6823 -0.7867
-2.9928 4.9983 -3.9993 0.6509 -0.6199 0.5266
-4.9929 5.9960 0.0013 0.8104 -0.6338 -0.0194
-1.0046 -3.0007 6.9997 -0.3767 0.2441 -0.9548
0.9944 -3.9993 4.9994 -0.5183 0.3972 -0.6743
-1.0037 -5.9969 2.9980 -0.8424 -0.1176 -0.4393
0.9959 -6.9950 -0.0024 -0.9930 -0.0341 -0.0261
-0.9998 -4.9951 -3.0025 -0.7531 -0.5075 0.3624
-3.0003 -5.9955 -0.0028 -0.8891 -0.6465 -0.0612
0.0052 4.9985 -4.9989 0.6714 -0.2094 0.6895
-3.9927 6.9957 -0.9983 0.9545 -0.5157 0.1286
-2.9990 3.9948 6.0018 0.5975 0.0485 -0.8061
-0.0020 2.9953 6.0020 0.4837 0.5009 -0.7810
4.0008 3.9985 -3.9984 0.5764 0.4726 0.5919
-1.0008 -5.9948 -2.0027 -0.8874 -0.4656 0.2245
